CID 159083781

C103H126BIN11Na2O12 — CID 159083781

IUPAC—
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCI.CCn1cc(C=O)c2c(C)cccc21.CCn1cc(CO)c2c(C)cccc21.Cc1cccc2[nH]cc(C=O)c12.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C27H33N3O3.C25H29N3O3.C15H20N2O3.C12H15NO.C12H13NO.C10H9NO.C2H5I.B.2Na.2H/c1-5-11-21(16-25(31)33-7-3)30-23-14-9-8-13-22(23)29(27(30)32)18-20-17-28(6-2)24-15-10-12-19(4)26(20)24;1-4-9-19(14-23(29)30)28-21-12-7-6-11-20(21)27(25(28)31)16-18-15-26(5-2)22-13-8-10-17(3)24(18)22;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;2*1-3-13-7-10(8-14)12-9(2)5-4-6-11(12)13;1-7-3-2-4-9-10(7)8(6-12)5-11-9;1-2-3;;;;;/h8-10,12-15,17,21H,5-7,11,16,18H2,1-4H3;6-8,10-13,15,19H,4-5,9,14,16H2,1-3H3,(H,29,30);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,14H,3,8H2,1-2H3;4-8H,3H2,1-2H3;2-6,11H,1H3;2H2,1H3;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyUJDCHBKELQWWGV-UHFFFAOYSA-N
MW1893.90 g/mol
LogP15.83
Rot. Bonds28

About CID 159083781

CID 159083781 (PubChem CID 159083781) has the molecular formula C103H126BIN11Na2O12 and a molecular weight of 1893.90 g/mol.

Molecular Properties

Compound NameCID 159083781
PubChem CID159083781
Molecular FormulaC103H126BIN11Na2O12
Molecular Weight1893.90 g/mol
Exact Mass1892.85
IUPAC Name—
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCI.CCn1cc(C=O)c2c(C)cccc21.CCn1cc(CO)c2c(C)cccc21.Cc1cccc2[nH]cc(C=O)c12.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C27H33N3O3.C25H29N3O3.C15H20N2O3.C12H15NO.C12H13NO.C10H9NO.C2H5I.B.2Na.2H/c1-5-11-21(16-25(31)33-7-3)30-23-14-9-8-13-22(23)29(27(30)32)18-20-17-28(6-2)24-15-10-12-19(4)26(20)24;1-4-9-19(14-23(29)30)28-21-12-7-6-11-20(21)27(25(28)31)16-18-15-26(5-2)22-13-8-10-17(3)24(18)22;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;2*1-3-13-7-10(8-14)12-9(2)5-4-6-11(12)13;1-7-3-2-4-9-10(7)8(6-12)5-11-9;1-2-3;;;;;/h8-10,12-15,17,21H,5-7,11,16,18H2,1-4H3;6-8,10-13,15,19H,4-5,9,14,16H2,1-3H3,(H,29,30);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,14H,3,8H2,1-2H3;4-8H,3H2,1-2H3;2-6,11H,1H3;2H2,1H3;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyUJDCHBKELQWWGV-UHFFFAOYSA-N
XLogP15.83
TPSA271.43 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001893.90
LogP ≤ 515.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 159083781 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159083781?
The IUPAC name of CID 159083781 (CID 159083781) is not available.
What is the SMILES notation for CID 159083781?
The canonical SMILES for CID 159083781 is CCCC(CC(=O)O)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(CC)c3cccc(C)c23)c2ccccc21.CCI.CCn1cc(C=O)c2c(C)cccc21.CCn1cc(CO)c2c(C)cccc21.Cc1cccc2[nH]cc(C=O)c12.[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 159083781?
The InChIKey is UJDCHBKELQWWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.C25H29N3O3.C15H20N2O3.C12H15NO.C12H13NO.C10H9NO.C2H5I.B.2Na.2H/c1-5-11-21(16-25(31)33-7-3)30-23-14-9-8-13-22(23)29(27(30)32)18-20-17-28(6-2)24-15-10-12-19(4)26(20)24;1-4-9-19(14-23(29)30)28-21-12-7-6-11-20(21)27(25(28)31)16-18-15-26(5-2)22-13-8-10-17(3)24(18)22;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;2*1-3-13-7-10(8-14)12-9(2)5-4-6-11(12)13;1-7-3-2-4-9-10(7)8(6-12)5-11-9;1-2-3;;;;;/h8-10,12-15,17,21H,5-7,11,16,18H2,1-4H3;6-8,10-13,15,19H,4-5,9,14,16H2,1-3H3,(H,29,30);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,14H,3,8H2,1-2H3;4-8H,3H2,1-2H3;2-6,11H,1H3;2H2,1H3;;;;;/q;;;;;;;;2*+1;2*-1.
What are the key properties of CID 159083781?
CID 159083781 has a molecular weight of 1893.90 g/mol, XLogP of 15.83, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159083781 is sourced from PubChem (CID 159083781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).